About N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine (PubChem CID 70685684) has the molecular formula C23H16BrN7O2S
and a molecular weight of 534.40 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine |
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| PubChem CID | 70685684 |
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| Molecular Formula | C23H16BrN7O2S |
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| Molecular Weight | 534.40 g/mol |
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| Exact Mass | 533.03 |
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| IUPAC Name | N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine |
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| SMILES | O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 |
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| InChI | InChI=1S/C23H16BrN7O2S/c24-17-9-5-16(6-10-17)21-14-34-23(25-21)28-26-20(15-7-11-18(12-8-15)31(32)33)13-30-22-4-2-1-3-19(22)27-29-30/h1-12,14H,13H2,(H,25,28)/b26-20- |
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| InChIKey | NYTOYGGCTBHMHE-QOMWVZHYSA-N |
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| XLogP | 5.74 |
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| TPSA | 111.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.40 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine (CID 70685684) is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The InChIKey is NYTOYGGCTBHMHE-QOMWVZHYSA-N. The full InChI is InChI=1S/C23H16BrN7O2S/c24-17-9-5-16(6-10-17)21-14-34-23(25-21)28-26-20(15-7-11-18(12-8-15)31(32)33)13-30-22-4-2-1-3-19(22)27-29-30/h1-12,14H,13H2,(H,25,28)/b26-20-.
What are the key properties of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine has a molecular weight of 534.40 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70685684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).